Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30240533

Structure

InChI Key XFAMYNHHENIARL-UHFFFAOYSA-N
Smiles Brc1ccc2[nH]c(c(c2c1)c1ncccc1)c1ccccc1
InChI
InChI=1S/C19H13BrN2/c20-14-9-10-16-15(12-14)18(17-8-4-5-11-21-17)19(22-16)13-6-2-1-3-7-13/h1-12,22H

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H13Br1N2
Molecular Weight 348.03
AlogP 5.66
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 28.68
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 94107-54-7
NORMAN SUSDAT
PubChem 3023539
ChemSpider 2289704.0